MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00886052

Type: Neutral
Formula: C₁₇H₁₅ClN₂OS

SMILES:

Clc1ccccc1C(=O)NCCSc1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H15ClN2OS/c18-14-7-3-1-5-12(14)17(21)19-9-10-22-16-11-20-15-8-4-2-6-13(15)16/h1-8,11,20H,9-10H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5072 kcal/mol

Physical Properties
Molecular Weight: 330.839 g/mol	logS: -5.37094	SlogP: 4.3434	Reactive groups: 0

Topological Properties
Globularity: 0.00346457	Sterimol/B1: 2.37527	Sterimol/B2: 2.37564	Sterimol/B3: 3.54203
Sterimol/B4: 5.57442	Sterimol/L: 19.2749

Surface and Volume Properties
Accessible surface: 579.908	Positive charged surface: 292.891	Negative charged surface: 281.173	Volume: 304.875
Hydrophobic surface: 467.21	Hydrophilic surface: 112.698

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.